Salvadoraside

Details

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Internal ID 984d9ed4-e01d-4dac-8028-1a413f9d518a
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name 2-[4-[[5-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)CC3COC(C3CO)C4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC
SMILES (Isomeric) COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)CC3COC(C3CO)C4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC
InChI InChI=1S/C34H48O18/c1-44-18-6-14(7-19(45-2)31(18)51-33-28(42)26(40)24(38)22(11-36)49-33)5-16-13-48-30(17(16)10-35)15-8-20(46-3)32(21(9-15)47-4)52-34-29(43)27(41)25(39)23(12-37)50-34/h6-9,16-17,22-30,33-43H,5,10-13H2,1-4H3
InChI Key JJHDIHQKWJEDDR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H48O18
Molecular Weight 744.70 g/mol
Exact Mass 744.28406468 g/mol
Topological Polar Surface Area (TPSA) 265.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -2.38
H-Bond Acceptor 18
H-Bond Donor 9
Rotatable Bonds 14

Synonyms

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143522-30-9
D85084

2D Structure

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2D Structure of Salvadoraside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6987 69.87%
Caco-2 - 0.8641 86.41%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7910 79.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8659 86.59%
OATP1B3 inhibitior + 0.9565 95.65%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7491 74.91%
P-glycoprotein inhibitior + 0.6784 67.84%
P-glycoprotein substrate - 0.7723 77.23%
CYP3A4 substrate + 0.6271 62.71%
CYP2C9 substrate - 0.8048 80.48%
CYP2D6 substrate - 0.7822 78.22%
CYP3A4 inhibition - 0.7794 77.94%
CYP2C9 inhibition - 0.8150 81.50%
CYP2C19 inhibition - 0.7592 75.92%
CYP2D6 inhibition - 0.9100 91.00%
CYP1A2 inhibition - 0.8689 86.89%
CYP2C8 inhibition + 0.5810 58.10%
CYP inhibitory promiscuity + 0.5436 54.36%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6147 61.47%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9039 90.39%
Skin irritation - 0.8606 86.06%
Skin corrosion - 0.9603 96.03%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8500 85.00%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.8923 89.23%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8525 85.25%
Acute Oral Toxicity (c) III 0.6920 69.20%
Estrogen receptor binding + 0.7759 77.59%
Androgen receptor binding + 0.5905 59.05%
Thyroid receptor binding + 0.5546 55.46%
Glucocorticoid receptor binding + 0.6033 60.33%
Aromatase binding + 0.5474 54.74%
PPAR gamma + 0.6984 69.84%
Honey bee toxicity - 0.7763 77.63%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.8954 89.54%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.71% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.56% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.85% 85.14%
CHEMBL2581 P07339 Cathepsin D 92.67% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.57% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.61% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.37% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.97% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.44% 96.61%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 87.64% 85.49%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.27% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.31% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.84% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.63% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.84% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.85% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.80% 95.89%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 82.35% 89.44%
CHEMBL3401 O75469 Pregnane X receptor 81.53% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.50% 86.92%
CHEMBL4208 P20618 Proteasome component C5 81.22% 90.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Eleutherococcus senticosus
Salvadora persica

Cross-Links

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PubChem 162343330
LOTUS LTS0203144
wikiData Q105129659